2-(3-methylphenoxy)ethyl butanoate

C13H18O3 — CID 13247559

IUPAC2-(3-methylphenoxy)ethyl butanoate
SMILESCCCC(=O)OCCOc1cccc(C)c1
InChIInChI=1S/C13H18O3/c1-3-5-13(14)16-9-8-15-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyZFBGVJYXYVDOFK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.72
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl butanoate

2-(3-methylphenoxy)ethyl butanoate (PubChem CID 13247559) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl butanoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl butanoate
PubChem CID13247559
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(3-methylphenoxy)ethyl butanoate
SMILESCCCC(=O)OCCOc1cccc(C)c1
InChIInChI=1S/C13H18O3/c1-3-5-13(14)16-9-8-15-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyZFBGVJYXYVDOFK-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-(3-methylphenoxy)acetate
CID 78907736
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl butanoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl butanoate (CID 13247559) is 2-(3-methylphenoxy)ethyl butanoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl butanoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl butanoate is CCCC(=O)OCCOc1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl butanoate?
The InChIKey is ZFBGVJYXYVDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-13(14)16-9-8-15-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl butanoate?
2-(3-methylphenoxy)ethyl butanoate has a molecular weight of 222.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl butanoate is sourced from PubChem (CID 13247559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).